• 文献标题:   Graphene Nucleation on Transition Metal Surface: Structure Transformation and Role of the Metal Step Edge
  • 文献类型:   Article
  • 作  者:   GAO JF, YIP J, ZHAO JJ, YAKOBSON BI, DING F
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
  • ISSN:   0002-7863 EI 1520-5126
  • 通讯作者地址:   Hong Kong Polytech Univ
  • 被引频次:   205
  • DOI:   10.1021/ja110927p
  • 出版年:   2011

▎ 摘  要

The nucleation of graphene on a transition metal surface, either on a terrace or near a step edge, is systematically explored using density functional theory calculations and applying the two-dimensional (2D) crystal nucleation theory. Careful optimization of the supported carbon clusters, C-N (with size N ranging from 1 to 24), on the Ni(111) surface indicates a ground state structure transformation from a one-dimensional C chain to a 2D sp(2) C network at N approximate to 10-12. Furthermore, the crucial parameters controlling graphene growth on the metal surface, nucleation barrier, nucleus size, and nucleation rate on a terrace or near a step edge are calculated. In agreement with numerous experimental observations, our analysis shows that graphene nucleation near a metal step edge is superior to that on a terrace. On the basis of our analysis, we propose the use of graphene seeds to synthesize high-quality graphene in large area.